Ketcher 10031611392D 1   1.00000     0.00000     0

 16 17  0     0  0            999 V2000
    5.7869   -5.2253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6530   -5.7254    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5190   -5.2253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1530   -6.5914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530   -6.5914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1170   -5.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1170   -6.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2510   -5.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2510   -7.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -5.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8491   -5.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9831   -5.2253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9831   -7.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7150   -5.2253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -6.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8491   -6.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  2  4  2  0     0  0
  2  5  2  0     0  0
  8  6  2  0     0  0
  9  7  2  0     0  0
 10  8  1  0     0  0
 15  9  1  0     0  0
 15 10  2  0     0  0
 16 11  1  0     0  0
 12 11  1  0     0  0
 13 16  2  0     0  0
  6 12  1  0     0  0
  7 13  1  0     0  0
  7  6  1  0     0  0
 14 11  2  0     0  0
  3 10  1  0     0  0
M  END
> <ID>
CHEBI:133565

> <NAME>
umbelliferone sulfate

> <DEFINITION>
A member of the class of coumarins that is umbelliferone in which the phenolic hydrogen has been replaced by a sulfo group.

> <STAR>
3

> <SYNONYM>
7-sulfooxycoumarin; 7-Hydroxycoumarin sulfate ester; 7-hydroxycoumarin sulfate

> <IUPAC_NAME>
2-oxo-2H-1-benzopyran-7-yl hydrogen sulfate

> <FORMULA>
C9H6O6S

> <MASS>
242.207

> <MONOISOTOPIC_MASS>
241.98851

> <CHARGE>
0

> <SMILES>
OS(OC=1C=C2OC(C=CC2=CC1)=O)(=O)=O

> <INCHI>
InChI=1S/C9H6O6S/c10-9-4-2-6-1-3-7(5-8(6)14-9)15-16(11,12)13/h1-5H,(H,11,12,13)

> <INCHIKEY>
LJOOSFYJELZGMR-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
69526-88-1

> <REAXYS_REGISTRY_NUMBER>
21797

> <CHEMIDPLUS>
69526-88-1

> <PUBMED_CITATION>
9800648

$$$$